methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate

C11H9F2NO3 — CID 10824006

IUPACmethyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H9F2NO3/c1-17-11(16)9(14)5-10(15)6-2-3-7(12)8(13)4-6/h2-5H,14H2,1H3/b9-5-
InChIKeyDQAMBXZXCQTQTE-UITAMQMPSA-N
MW241.19 g/mol
LogP1.16
Rot. Bonds3

About methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate

methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate (PubChem CID 10824006) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate
PubChem CID10824006
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Namemethyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H9F2NO3/c1-17-11(16)9(14)5-10(15)6-2-3-7(12)8(13)4-6/h2-5H,14H2,1H3/b9-5-
InChIKeyDQAMBXZXCQTQTE-UITAMQMPSA-N
XLogP1.16
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate
CID 10728711
(Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoic acid
CID 44458718
methyl (2E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 49807295
methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 10561032
methyl (Z)-2-amino-4-(4-chlorophenyl)-4-oxobut-2-enoate
CID 10561990
methyl (Z)-2-amino-4-oxo-4-phenylbut-2-enoate
CID 10822102
(Z)-2-amino-4-methoxy-4-methyl-1-phenylpent-2-en-1-one
CID 823186
methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate
CID 10658825
methyl (Z)-2-amino-4-(4-methylphenyl)-4-oxobut-2-enoate
CID 10727588
methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate
CID 10731729
methyl (Z)-2-amino-4-(3-fluorophenyl)-4-oxobut-2-enoate
CID 10846718
methyl (Z)-2-amino-4-(2-chlorophenyl)-4-oxobut-2-enoate
CID 10847610

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate (CID 10824006) is methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate is COC(=O)/C(N)=C/C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate?
The InChIKey is DQAMBXZXCQTQTE-UITAMQMPSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-17-11(16)9(14)5-10(15)6-2-3-7(12)8(13)4-6/h2-5H,14H2,1H3/b9-5-.
What are the key properties of methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate?
methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate has a molecular weight of 241.19 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 10824006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).